tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate

C36H43N3O8 — CID 140613020

About tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate

tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate (PubChem CID 140613020) has the molecular formula C36H43N3O8 and a molecular weight of 645.75 g/mol. Its IUPAC name is tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate
• PubChem CID: 140613020
• Molecular Formula: C36H43N3O8
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.31
• IUPAC Name: tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OCCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H43N3O8/c1-35(2,3)46-31(40)21-30(32(41)38-23-15-17-24(18-16-23)44-20-19-37-33(42)47-36(4,5)6)39-34(43)45-22-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-18,29-30H,19-22H2,1-6H3,(H,37,42)(H,38,41)(H,39,43)
• InChIKey: RXKLPHCLXIIIGR-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate?

The IUPAC name of tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate (CID 140613020) is tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate is CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(OCCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate?

The InChIKey is RXKLPHCLXIIIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O8/c1-35(2,3)46-31(40)21-30(32(41)38-23-15-17-24(18-16-23)44-20-19-37-33(42)47-36(4,5)6)39-34(43)45-22-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-18,29-30H,19-22H2,1-6H3,(H,37,42)(H,38,41)(H,39,43).

What are the key properties of tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate?

tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate has a molecular weight of 645.75 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate is sourced from PubChem (CID 140613020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).